PubChemLite - Chembl16711 (C28H29NO7S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)C(=O)O)O

InChI

InChI=1S/C28H29NO7S/c30-26-22-8-3-1-2-4-9-23(22)36-28(33)25(26)24(17-10-11-17)19-6-5-7-20(16-19)29-37(34,35)21-14-12-18(13-15-21)27(31)32/h5-7,12-17,24,29-30H,1-4,8-11H2,(H,31,32)

InChIKey

AQDZSPFFMWBAMX-UHFFFAOYSA-N

Compound name

4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	524.17378	172.1
[M+Na]+	546.15572	175.6
[M-H]-	522.15922	176.8
[M+NH4]+	541.20032	172.1
[M+K]+	562.12966	175.0
[M+H-H2O]+	506.16376	167.9
[M+HCOO]-	568.16470	176.3
[M+CH3COO]-	582.18035	247.8
[M+Na-2H]-	544.14117	171.4
[M]+	523.16595	173.5
[M]-	523.16705	173.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.17378

172.1

[M+Na]+

546.15572

175.6

[M-H]-

522.15922

176.8

[M+NH4]+

541.20032

172.1

[M+K]+

562.12966

175.0

[M+H-H2O]+

506.16376

167.9

[M+HCOO]-

568.16470

176.3

[M+CH3COO]-

582.18035

247.8

[M+Na-2H]-

544.14117

171.4

[M]+

523.16595

173.5

[M]-

523.16705

173.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl16711

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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